| SpectraBase Spectrum ID |
KPl7OFYUETc |
| Name |
PI-Cer 22:3;2O/14:0;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
819.526163942 u |
| Formula |
C42H78NO12P |
| InChI |
InChI=1S/C42H78NO12P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(45)34(43-36(46)31-33(44)29-27-25-23-21-12-10-8-6-4-2)32-54-56(52,53)55-42-40(50)38(48)37(47)39(49)41(42)51/h16-17,20,22,28,30,33-35,37-42,44-45,47-51H,3-15,18-19,21,23-27,29,31-32H2,1-2H3,(H,43,46)(H,52,53)/b17-16+,22-20+,30-28+ |
| InChIKey |
NXXLBFHXLIGDQL-DOJVAHKHNA-N |
| Ion Polarity |
N |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M-H]- |
| SMILES |
CCCCCCCCCCCC(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
